2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C17H18N6O3S2 — CID 4843397

IUPAC2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C17H18N6O3S2/c18-28(25,26)14-3-1-12(2-4-14)5-10-20-15(24)11-27-17-21-16(22-23-17)13-6-8-19-9-7-13/h1-4,6-9H,5,10-11H2,(H,20,24)(H2,18,25,26)(H,21,22,23)
InChIKeyJOQSAKNDPZJYOB-UHFFFAOYSA-N
MW418.50 g/mol
LogP0.97
Rot. Bonds8

About 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 4843397) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID4843397
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Name2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C17H18N6O3S2/c18-28(25,26)14-3-1-12(2-4-14)5-10-20-15(24)11-27-17-21-16(22-23-17)13-6-8-19-9-7-13/h1-4,6-9H,5,10-11H2,(H,20,24)(H2,18,25,26)(H,21,22,23)
InChIKeyJOQSAKNDPZJYOB-UHFFFAOYSA-N
XLogP0.97
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16587058
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132858035
N-(2-phenylethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3299041
N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4822899
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
N-[2-(4-methoxyphenyl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818640
3-pyridin-4-yl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 110676548
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874
2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 84557592
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8885151
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55366010

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 4843397) is 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NS(=O)(=O)c1ccc(CCNC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1.
What is the InChIKey of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is JOQSAKNDPZJYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c18-28(25,26)14-3-1-12(2-4-14)5-10-20-15(24)11-27-17-21-16(22-23-17)13-6-8-19-9-7-13/h1-4,6-9H,5,10-11H2,(H,20,24)(H2,18,25,26)(H,21,22,23).
What are the key properties of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 418.50 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 4843397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).